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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Transient receptor potential cation channel subfamily A member 1' and Ligand = 'BDBM452523'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
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US Patent
n/an/a 0.880n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
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PC sid
UniChem
Article
PubMed
n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TRPA1 expressed in CHO cells measured by calcium based FLIPR assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00305
BindingDB Entry DOI: 10.7270/Q21J9FKV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
PDB

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n/an/a 1.20n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
PDB

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n/an/a 3.10n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
PDB

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PC sid
UniChem
US Patent
n/an/a 3.69n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
PDB

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n/an/a 4.30n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
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n/an/a 4.71n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
PDB

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PC cid
PC sid
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Article
PubMed
n/an/a 7.40n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at rat TRPA1


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00305
BindingDB Entry DOI: 10.7270/Q21J9FKV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
PDB

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US Patent
n/an/a 7.43n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
PDB

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n/an/a 17.6n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM452523
PNG
(1-((3-((3R,5R)-5-(4- chlorophenyl)tetrahydro- fura...)
Show SMILES Cn1cnc2ncn(Cc3nc(no3)[C@@H]3CO[C@H](C3)c3ccc(Cl)cc3)c(=O)c12 |r|
Show InChI InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)12-6-14(28-8-12)11-2-4-13(20)5-3-11/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
PDB

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n/an/a 18.3n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 ...


US Patent US10710994 (2020)


BindingDB Entry DOI: 10.7270/Q251429W
More data for this
Ligand-Target Pair